| SpectraBase Compound ID | 5S5LR9bI55p |
|---|---|
| InChI | InChI=1S/C29H52O2/c1-19(2)21(18-30)8-7-20(3)25-11-12-26-24-10-9-22-17-23(31-6)13-15-28(22,4)27(24)14-16-29(25,26)5/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | PEOYBWUPIMKXEF-HRJGVYIJSA-N |
| Mol Weight | 432.7 g/mol |
| Molecular Formula | C29H52O2 |
| Exact Mass | 432.396731 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7hZeFZhgeuu |
|---|---|
| Name | Ergostan-28-ol, 3-methoxy-, (3.beta.,5.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.396730912 u |
| Formula | C29H52O2 |
| InChI | InChI=1S/C29H52O2/c1-19(2)21(18-30)8-7-20(3)25-11-12-26-24-10-9-22-17-23(31-6)13-15-28(22,4)27(24)14-16-29(25,26)5/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | PEOYBWUPIMKXEF-HRJGVYIJSA-N |
| Molecular Weight | 432.733 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CC[C@@](C(C)C)(CO)[H])(C)[H])[H])[H])C |